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Compound Detail

CHEMBL101165

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Cc1ccnc(-c2cc(C)ccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101165
Phase Preclinical
Structure Type MOL
InChI Key NBPGPQJFYXNFKN-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

184.2
MW (Da)
2.76
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2
MW 184.24
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.57

Activity Summary

EC50 6 meas. best 5.5
IC50 6 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 5.54 5.52 2900.0 2
C-C chemokine receptor type 8
CHEMBL4596
 EC50 5.5 5.49 3162.3 2
C-C chemokine receptor type 1
CHEMBL2413
 EC50 5.44 5.42 3600.0 2
C-C chemokine receptor type 5
CHEMBL274
 EC50 4.96 4.93 11000.0 2
C-C chemokine receptor type 1
CHEMBL2413
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 2900.0 nM 5.54 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
C-C chemokine receptor type 8 EC50 = 3162.28 nM 5.5 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
No relevant target IC50 = 3162.28 nM 5.5 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
C-C chemokine receptor type 8 EC50 = 3300.0 nM 5.48 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 1 EC50 = 3600.0 nM 5.44 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 3981.07 nM 5.4 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 11000.0 nM 4.96 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 12589.25 nM 4.9 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 IC50 = 100000.0 nM 4.0 Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressi... 22957890

Literature References

PubMed DOI Target Context # Activities
22957890 10.1021/jm301121j C-C chemokine receptor type 5 7
22957890 10.1021/jm301121j C-C chemokine receptor type 1 7
22957890 10.1021/jm301121j C-C chemokine receptor type 8 4
15139771 10.1021/jm031132g Plasmodium falciparum 2
22957890 10.1021/jm301121j No relevant target 2
15139771 10.1021/jm031132g Ferriprotoporphyrin IX 1
15139771 10.1021/jm031132g Histidine-rich protein PFHRP-II 1
22361273 10.1016/j.bmc.2012.01.041 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine